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Category chem_comp_atom
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Category Description
Data items in the CHEM_COMP_ATOM category record details about
the atoms in a chemical component. Atomic coordinates can be
given for the components; specifying coordinates is an
alternative to specifying the structure of the component
via bonds, angles, planes, etc., in the appropriate
CHEM_COMP subcategories.
Category Examples
Example 1:
Example 1 - based on PDB entry 5HVP and laboratory records for the
structure corresponding to PDB entry 5HVP
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.substruct_code
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
phe N N main 1.20134 0.84658 0.00000
phe CA C main 0.00000 0.00000 0.00000
phe C C main -1.25029 0.88107 0.00000
phe O O main -2.18525 0.66029 -0.78409
phe CB C side 0.00662 -1.03603 1.11081
phe CG C side 0.03254 -0.49711 2.50951
phe CD1 C side -1.15813 -0.12084 3.13467
phe CE1 C side -1.15720 0.38038 4.42732
phe CZ C side 0.05385 0.51332 5.11032
phe CE2 C side 1.26137 0.11613 4.50975
phe CD2 C side 1.23668 -0.38351 3.20288
val N N main 1.20134 0.84658 0.00000
val CA C main 0.00000 0.00000 0.00000
val C C main -1.25029 0.88107 0.00000
val O O main -2.18525 0.66029 -0.78409
val CB C side 0.05260 -0.99339 1.17429
val CG1 C side -0.13288 -0.31545 2.52668
val CG2 C side -0.94265 -2.12930 0.99811
Key Category Items
Items in Category chem_comp_atom
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at the
Resource Collaboratory for Structural Bioinformatics
Rutgers University, Department of Chemistry
New Brunswick, New Jersey
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